4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile

C22H11F3N6O — CID 171347439

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile (PubChem CID 171347439) has the molecular formula C22H11F3N6O and a molecular weight of 432.37 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile
• PubChem CID: 171347439
• Molecular Formula: C22H11F3N6O
• Molecular Weight: 432.37 g/mol
• Exact Mass: 432.09
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile
• SMILES: N#C/C=C/c1cc(F)c(Oc2nc(Nc3ccc(C#N)c(F)c3)nc3cc[nH]c23)c(F)c1
• InChI: InChI=1S/C22H11F3N6O/c23-15-10-14(4-3-13(15)11-27)29-22-30-18-5-7-28-19(18)21(31-22)32-20-16(24)8-12(2-1-6-26)9-17(20)25/h1-5,7-10,28H,(H,29,30,31)/b2-1+
• InChIKey: BSBZVLVNXZHGTA-OWOJBTEDSA-N
• XLogP: 5.32
• TPSA: 110.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.37
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile?

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile (CID 171347439) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile?

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile is N#C/C=C/c1cc(F)c(Oc2nc(Nc3ccc(C#N)c(F)c3)nc3cc[nH]c23)c(F)c1.

What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile?

The InChIKey is BSBZVLVNXZHGTA-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H11F3N6O/c23-15-10-14(4-3-13(15)11-27)29-22-30-18-5-7-28-19(18)21(31-22)32-20-16(24)8-12(2-1-6-26)9-17(20)25/h1-5,7-10,28H,(H,29,30,31)/b2-1+.

What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile?

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile has a molecular weight of 432.37 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 171347439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).